3-methyl-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 231708
• Molecular Formular: C11H8N2OS3
• Molecular Mass: 280.38902
• Monoisotopic Mass: 279.97987589
• SMILES: c12c(nc(n(c1=O)C)S)scc2c1sccc1
• Canonical SMILES: Cn1c(S)nc2c(c1=O)c(cs2)c1cccs1
• InChI: InChI=1S/C11H8N2OS3/c1-13-10(14)8-6(7-3-2-4-16-7)5-17-9(8)12-11(13)15/h2-5H,1H3,(H,12,15)
• InChIKey: CNZOKYUTOACRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-methyl-2-sulfanyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-Mercapto-3-methyl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD06654929
• PubChem SID: 164287618
• PubChem CID: 3746307

CALCULATED PROPERTIES

• Acid pKa: 6.338216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.301068
• LogD (pH = 7.4): 2.519613
• Log P: 3.3548393
• Molar Refractivity: 73.8467 cm^3
• Polarizability: 28.218018 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.892

Product Information

• Purity: 95%